CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07602_p0 (7072)

Formula C₂₀H₂₁N₅O₃S

MW 411.48

InChIKey NLVZTRZPMRTVRC-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.19

logP 3.6934

PSA 155.53

MR 114.693

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.38394

PM7_Total_Energy_ev -4733.31819

PM7_Electronic_Energy_ev -35934.99898

PM7_Dipole_Debye 3.73637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 428.83

PM7_COSMO_Volue_cubic_ang 472.77

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.158

PM7_Global_Hardness_ev 3.579

PM7_Global_Softness_ev 0.2794076557697681

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.89475

PM7_Electrophilicity_ev 3.530417574741548

OPENEYE_Name (2~{R})-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxo-propyl]sulfanyl-propanoic acid

SMILES c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N

Canonical_SMILES O=C(Nc1ccc2c(c1)c(ncn2)Nc1ccccc1)CCSC[C@@H](C(=O)O)N

InChI 1/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/f/h24-25,27H

InChI_3D 1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,7,4,17,18,8,19,9,12,13,10,20,11,15,14,16,23,21,22,25,24,26,27,28,29/E:(2,3)(4,5)(27,28)/F:1,2,3,5,6,7,4,17,18,8,19,9,12,13,10,20,11,15,14,16,23,21,22,25,24,26,28,27,29/E:(2,3)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;s10;;;s15;s17;;s16s19;d9s11;s9d14;s20;s12s14;s13s15;d15;d16;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s25;s28;/rC:5.2107,-3.0043,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-1.732,-.0025,0;-6.5598,-1.6436,0;-2.5973,-.5038,0;-3.4626,-1.0051,0;-5.1932,-2.0076,0;-6.0585,-2.5089,0;2.6012,1.5123,0;3.4748,.0023,0;-6.9238,-3.0101,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;-7.5598,-1.645,0;-6.061,-.7768,0;-4.3279,-1.5063,0;5.6437,-3.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-2.848,-.0712,0;-2.3467,-.9364,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-4.9426,-2.4402,0;-5.4439,-1.575,0;-5.8079,-2.9415,0;-7.3572,-2.7608,0;-6.9231,-3.5101,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-6.3117,-.3442,0;

Duplicates DB07602_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p0.sdf

Formula	C₂₀H₂₁N₅O₃S
MW	411.48
InChIKey	NLVZTRZPMRTVRC-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.19
logP	3.6934
PSA	155.53
MR	114.693
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.38394
PM7_Total_Energy_ev	-4733.31819
PM7_Electronic_Energy_ev	-35934.99898
PM7_Dipole_Debye	3.73637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	428.83
PM7_COSMO_Volue_cubic_ang	472.77
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.158
PM7_Global_Hardness_ev	3.579
PM7_Global_Softness_ev	0.2794076557697681
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.89475
PM7_Electrophilicity_ev	3.530417574741548
OPENEYE_Name	(2~{R})-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxo-propyl]sulfanyl-propanoic acid
SMILES	c1ccc(cc1)Nc2c3cc(ccc3ncn2)NC(=O)CCSCC(C(=O)O)N
Canonical_SMILES	O=C(Nc1ccc2c(c1)c(ncn2)Nc1ccccc1)CCSC[C@@H](C(=O)O)N
InChI	1/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/f/h24-25,27H
InChI_3D	1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,7,4,17,18,8,19,9,12,13,10,20,11,15,14,16,23,21,22,25,24,26,27,28,29/E:(2,3)(4,5)(27,28)/F:1,2,3,5,6,7,4,17,18,8,19,9,12,13,10,20,11,15,14,16,23,21,22,25,24,26,28,27,29/E:(2,3)(4,5)/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s8;s4d10;d5s6;s7d8;s10;;;s15;s17;;s16s19;d9s11;s9d14;s20;s12s14;s13s15;d15;d16;s16;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s25;s28;/rC:5.2107,-3.0043,0;5.2137,-2.0043,0;4.3461,-3.5068,0;.8679,1.5135,0;4.3432,-1.5016,0;3.4756,-3.0041,0;0,1.0056,0;.8679,-.4977,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;2.6038,-.4989,0;-1.732,-.0025,0;-6.5598,-1.6436,0;-2.5973,-.5038,0;-3.4626,-1.0051,0;-5.1932,-2.0076,0;-6.0585,-2.5089,0;2.6012,1.5123,0;3.4748,.0023,0;-6.9238,-3.0101,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;-7.5598,-1.645,0;-6.061,-.7768,0;-4.3279,-1.5063,0;5.6437,-3.2543,0;5.6471,-1.7549,0;4.3467,-4.0068,0;.8679,2.0135,0;4.3447,-1.0016,0;3.0433,-3.2553,0;-.4337,1.2543,0;.8677,-.9977,0;3.9064,1.258,0;-2.848,-.0712,0;-2.3467,-.9364,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-4.9426,-2.4402,0;-5.4439,-1.575,0;-5.8079,-2.9415,0;-7.3572,-2.7608,0;-6.9231,-3.5101,0;2.1707,-1.7489,0;-.8646,-1.0013,0;-6.3117,-.3442,0;
Duplicates	DB07602_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07602_p0.sdf